REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1ihn_1_A DATA FIRST_RESID 9 DATA SEQUENCE SHXFSDcRFG SVTYRGREYR SDIVVHVDGS VTPRRKEISR RKYGTSHVXA DATA SEQUENCE EEELEELLEE KPESIIIGSG VHGALETGFR SDATVLPTcE AIKRYNEERS DATA SEQUENCE AGRRVAAIIH VTC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.501 174.600 -0.165 0.000 1.055 9 S CA 0.000 58.062 58.200 -0.231 0.000 1.107 9 S CB 0.000 63.135 63.200 -0.108 0.000 0.593 13 S N -0.375 115.484 115.700 0.266 0.000 2.819 13 S HA 0.465 4.935 4.470 -0.000 0.000 0.249 13 S C -0.791 173.891 174.600 0.137 0.000 1.030 13 S CA -0.180 58.116 58.200 0.159 0.000 1.052 13 S CB 0.540 63.793 63.200 0.089 0.000 1.017 13 S HN 0.676 nan 8.310 nan 0.000 0.576 14 D N -0.318 120.185 120.400 0.172 0.000 2.747 14 D HA 0.436 5.076 4.640 -0.000 0.000 0.218 14 D C -1.912 174.452 176.300 0.107 0.000 1.230 14 D CA -0.238 53.831 54.000 0.116 0.000 0.774 14 D CB 1.571 42.426 40.800 0.092 0.000 1.667 14 D HN 0.238 nan 8.370 nan 0.000 0.499 15 c N 4.384 123.015 118.600 0.051 0.000 2.686 15 c HA 0.994 5.564 4.570 -0.000 0.000 0.318 15 c C -1.488 172.604 174.090 0.002 0.000 1.160 15 c CA -0.218 56.114 56.329 0.006 0.000 1.396 15 c CB 0.403 42.889 42.510 -0.041 0.000 1.924 15 c HN 0.821 nan 8.230 nan 0.000 0.471 16 R N 3.538 124.031 120.500 -0.011 0.000 2.728 16 R HA 0.431 4.770 4.340 -0.000 0.000 0.274 16 R C -1.266 175.037 176.300 0.005 0.000 1.032 16 R CA -0.802 55.307 56.100 0.015 0.000 0.866 16 R CB 0.374 30.699 30.300 0.041 0.000 1.263 16 R HN 0.546 nan 8.270 nan 0.000 0.475 17 F N 1.829 121.728 119.950 -0.085 0.000 2.629 17 F HA 0.256 4.783 4.527 -0.000 0.000 0.377 17 F C 1.504 177.267 175.800 -0.061 0.000 1.101 17 F CA 2.367 60.308 58.000 -0.098 0.000 1.301 17 F CB 0.619 39.575 39.000 -0.072 0.000 1.062 17 F HN 0.930 nan 8.300 nan 0.000 0.583 18 G N 3.114 111.430 108.800 -0.807 0.000 2.196 18 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.268 18 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.268 18 G C 0.122 174.903 174.900 -0.198 0.000 0.975 18 G CA 0.388 45.196 45.100 -0.486 0.000 0.648 18 G HN 1.220 nan 8.290 nan 0.000 0.538 19 S N -1.529 114.087 115.700 -0.139 0.000 2.548 19 S HA 0.694 5.164 4.470 -0.000 0.000 0.278 19 S C -0.629 173.976 174.600 0.007 0.000 1.150 19 S CA 0.304 58.483 58.200 -0.035 0.000 0.907 19 S CB 1.788 64.989 63.200 0.002 0.000 1.108 19 S HN 1.803 nan 8.310 nan 0.000 0.459 20 V N 1.194 121.159 119.914 0.085 0.000 3.007 20 V HA 0.883 5.003 4.120 -0.000 0.000 0.311 20 V C -0.588 175.668 176.094 0.271 0.000 1.120 20 V CA -0.647 61.751 62.300 0.163 0.000 0.980 20 V CB 1.651 33.578 31.823 0.173 0.000 1.033 20 V HN 0.750 nan 8.190 nan 0.000 0.429 21 T N 3.462 118.200 114.554 0.307 0.000 2.809 21 T HA 0.612 4.962 4.350 -0.000 0.000 0.284 21 T C -1.509 173.386 174.700 0.324 0.000 0.992 21 T CA -0.095 62.169 62.100 0.273 0.000 0.957 21 T CB 0.912 69.870 68.868 0.150 0.000 0.942 21 T HN 0.855 nan 8.240 nan 0.000 0.439 22 Y N 2.961 123.324 120.300 0.104 0.000 2.361 22 Y HA 0.436 4.986 4.550 -0.001 0.000 0.337 22 Y C 0.575 176.448 175.900 -0.046 0.000 0.965 22 Y CA -1.197 56.788 58.100 -0.192 0.000 1.091 22 Y CB 0.880 39.013 38.460 -0.546 0.000 1.182 22 Y HN 0.724 nan 8.280 nan 0.000 0.450 23 R N 4.262 124.396 120.500 -0.611 0.000 3.416 23 R HA -0.224 4.116 4.340 -0.000 0.000 0.263 23 R C 0.965 177.180 176.300 -0.143 0.000 1.053 23 R CA 1.046 56.901 56.100 -0.410 0.000 0.705 23 R CB -1.851 28.148 30.300 -0.502 0.000 1.124 23 R HN 1.451 nan 8.270 nan 0.000 0.444 24 G N -0.121 108.630 108.800 -0.081 0.000 2.179 24 G HA2 -0.402 3.557 3.960 -0.000 0.000 0.260 24 G HA3 -0.402 3.557 3.960 -0.000 0.000 0.260 24 G C 0.099 174.982 174.900 -0.028 0.000 0.977 24 G CA 0.626 45.704 45.100 -0.037 0.000 0.641 24 G HN 0.543 nan 8.290 nan 0.000 0.533 25 R N 0.703 121.196 120.500 -0.011 0.000 2.562 25 R HA 0.568 4.907 4.340 -0.000 0.000 0.298 25 R C -0.356 175.870 176.300 -0.122 0.000 0.961 25 R CA -0.649 55.391 56.100 -0.100 0.000 0.881 25 R CB 1.000 31.200 30.300 -0.167 0.000 1.159 25 R HN 0.290 nan 8.270 nan 0.000 0.450 26 E N 3.654 123.736 120.200 -0.197 0.000 2.259 26 E HA 0.123 4.473 4.350 -0.000 0.000 0.281 26 E C -1.532 174.877 176.600 -0.318 0.000 1.027 26 E CA -0.441 55.887 56.400 -0.120 0.000 0.838 26 E CB 0.684 30.346 29.700 -0.063 0.000 1.066 26 E HN 0.503 nan 8.360 nan 0.000 0.401 27 Y N 2.749 123.069 120.300 0.034 0.000 2.331 27 Y HA 0.332 4.881 4.550 -0.001 0.000 0.334 27 Y C 0.527 176.422 175.900 -0.008 0.000 0.960 27 Y CA -0.743 57.367 58.100 0.017 0.000 1.130 27 Y CB 1.761 40.236 38.460 0.025 0.000 1.164 27 Y HN 0.508 nan 8.280 nan 0.000 0.458 28 R N 1.242 121.795 120.500 0.088 0.000 2.507 28 R HA 0.236 4.575 4.340 -0.000 0.000 0.298 28 R C -0.334 175.970 176.300 0.006 0.000 0.999 28 R CA -0.074 56.040 56.100 0.023 0.000 1.082 28 R CB 0.313 30.614 30.300 0.002 0.000 1.246 28 R HN 0.619 nan 8.270 nan 0.000 0.553 29 S N -1.113 114.618 115.700 0.050 0.000 2.661 29 S HA 0.365 4.835 4.470 -0.000 0.000 0.285 29 S C -0.967 173.643 174.600 0.017 0.000 1.138 29 S CA -1.202 57.013 58.200 0.025 0.000 0.855 29 S CB 1.988 65.221 63.200 0.054 0.000 1.136 29 S HN -0.142 nan 8.310 nan 0.000 0.484 30 D N 1.156 121.559 120.400 0.005 0.000 2.455 30 D HA 0.491 5.131 4.640 -0.000 0.000 0.241 30 D C 0.184 176.465 176.300 -0.031 0.000 1.138 30 D CA 0.250 54.250 54.000 -0.000 0.000 0.877 30 D CB 0.285 41.121 40.800 0.060 0.000 1.187 30 D HN 0.687 nan 8.370 nan 0.000 0.451 31 I N -2.243 118.273 120.570 -0.090 0.000 3.074 31 I HA 0.643 4.813 4.170 -0.000 0.000 0.310 31 I C -1.111 174.890 176.117 -0.194 0.000 1.153 31 I CA -1.223 59.974 61.300 -0.171 0.000 0.993 31 I CB 2.042 39.826 38.000 -0.359 0.000 1.237 31 I HN -0.057 nan 8.210 nan 0.000 0.443 32 V N 3.810 123.584 119.914 -0.233 0.000 2.409 32 V HA 0.390 4.509 4.120 -0.000 0.000 0.291 32 V C -0.133 175.699 176.094 -0.436 0.000 1.020 32 V CA -0.643 61.473 62.300 -0.308 0.000 0.848 32 V CB 1.656 33.296 31.823 -0.305 0.000 0.990 32 V HN 0.527 nan 8.190 nan 0.000 0.430 33 V N 5.445 125.084 119.914 -0.458 0.000 2.350 33 V HA 0.386 4.506 4.120 -0.000 0.000 0.276 33 V C 0.218 176.089 176.094 -0.371 0.000 1.028 33 V CA -0.656 61.348 62.300 -0.493 0.000 0.860 33 V CB 0.654 32.042 31.823 -0.725 0.000 0.990 33 V HN 0.787 nan 8.190 nan 0.000 0.453 34 H N 2.811 121.809 119.070 -0.119 0.000 2.546 34 H HA 0.223 4.779 4.556 0.000 0.000 0.365 34 H C 1.176 176.512 175.328 0.013 0.000 1.220 34 H CA -0.456 55.567 56.048 -0.041 0.000 1.386 34 H CB 1.872 31.608 29.762 -0.043 0.000 1.510 34 H HN 0.359 nan 8.280 nan 0.000 0.591 35 V N 1.172 121.174 119.914 0.146 0.000 2.380 35 V HA -0.301 3.819 4.120 -0.000 0.000 0.251 35 V C 1.652 177.817 176.094 0.119 0.000 1.063 35 V CA 2.413 64.786 62.300 0.122 0.000 1.055 35 V CB -0.520 31.358 31.823 0.091 0.000 0.657 35 V HN 0.789 nan 8.190 nan 0.000 0.455 36 D N -0.591 119.866 120.400 0.095 0.000 2.349 36 D HA 0.197 4.837 4.640 -0.000 0.000 0.224 36 D C 1.513 177.781 176.300 -0.054 0.000 1.029 36 D CA 0.928 54.958 54.000 0.050 0.000 0.879 36 D CB 0.146 40.963 40.800 0.028 0.000 0.906 36 D HN 0.481 nan 8.370 nan 0.000 0.528 37 G N -0.725 108.055 108.800 -0.034 0.000 2.194 37 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.236 37 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.236 37 G C 0.429 175.335 174.900 0.010 0.000 0.987 37 G CA 0.122 45.129 45.100 -0.155 0.000 0.635 37 G HN 0.413 nan 8.290 nan 0.000 0.520 38 S N -0.661 115.059 115.700 0.034 0.000 2.593 38 S HA 0.572 5.042 4.470 -0.000 0.000 0.269 38 S C 0.282 174.958 174.600 0.127 0.000 1.334 38 S CA 0.155 58.390 58.200 0.057 0.000 1.015 38 S CB 2.034 65.215 63.200 -0.032 0.000 0.912 38 S HN 0.843 nan 8.310 nan 0.000 0.541 39 V N 2.186 122.151 119.914 0.085 0.000 2.638 39 V HA 0.668 4.787 4.120 -0.000 0.000 0.306 39 V C 0.015 176.134 176.094 0.042 0.000 1.052 39 V CA -0.718 61.571 62.300 -0.018 0.000 0.885 39 V CB 1.921 33.615 31.823 -0.215 0.000 0.999 39 V HN 1.072 nan 8.190 nan 0.000 0.424 40 T N 2.850 117.438 114.554 0.057 0.000 2.906 40 T HA 0.716 5.066 4.350 -0.000 0.000 0.295 40 T C -3.165 171.539 174.700 0.008 0.000 1.075 40 T CA -2.499 59.647 62.100 0.077 0.000 1.005 40 T CB 2.320 71.300 68.868 0.186 0.000 1.136 40 T HN 0.352 nan 8.240 nan 0.000 0.498 41 P HA 0.248 nan 4.420 nan 0.000 0.271 41 P C -0.253 177.049 177.300 0.003 0.000 1.216 41 P CA -0.582 62.527 63.100 0.015 0.000 0.776 41 P CB 0.433 32.155 31.700 0.037 0.000 0.881 42 R N 3.332 123.827 120.500 -0.010 0.000 2.537 42 R HA 0.072 4.412 4.340 -0.000 0.000 0.280 42 R C -0.009 176.297 176.300 0.010 0.000 1.058 42 R CA -0.034 56.060 56.100 -0.010 0.000 1.057 42 R CB 0.273 30.568 30.300 -0.008 0.000 0.973 42 R HN 0.415 nan 8.270 nan 0.000 0.438 43 R N 4.438 124.944 120.500 0.010 0.000 3.701 43 R HA 0.047 4.387 4.340 -0.000 0.000 0.210 43 R C 0.710 177.022 176.300 0.021 0.000 1.598 43 R CA -0.136 55.974 56.100 0.017 0.000 1.427 43 R CB 0.347 30.655 30.300 0.014 0.000 1.339 43 R HN 0.589 nan 8.270 nan 0.000 0.720 44 K N 1.175 121.591 120.400 0.026 0.000 2.211 44 K HA -0.202 4.117 4.320 -0.000 0.000 0.204 44 K C 0.996 177.618 176.600 0.037 0.000 1.047 44 K CA 1.480 57.788 56.287 0.034 0.000 0.935 44 K CB 0.235 32.761 32.500 0.043 0.000 0.728 44 K HN 0.346 nan 8.250 nan 0.000 0.452 45 E N 1.099 121.316 120.200 0.028 0.000 2.153 45 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 45 E C 1.787 178.394 176.600 0.012 0.000 0.988 45 E CA 0.943 57.355 56.400 0.021 0.000 0.811 45 E CB -0.379 29.329 29.700 0.014 0.000 0.746 45 E HN 0.303 nan 8.360 nan 0.000 0.466 46 I N 0.753 121.329 120.570 0.010 0.000 2.118 46 I HA -0.325 3.844 4.170 -0.000 0.000 0.241 46 I C 2.006 178.117 176.117 -0.011 0.000 1.070 46 I CA 1.464 62.761 61.300 -0.004 0.000 1.327 46 I CB -0.298 37.704 38.000 0.003 0.000 1.034 46 I HN 0.061 nan 8.210 nan 0.000 0.405 47 S N -0.132 115.593 115.700 0.041 0.000 2.406 47 S HA -0.109 4.361 4.470 -0.000 0.000 0.228 47 S C 2.039 176.697 174.600 0.097 0.000 1.020 47 S CA 0.698 58.962 58.200 0.106 0.000 0.965 47 S CB -0.250 63.067 63.200 0.196 0.000 0.798 47 S HN 0.350 nan 8.310 nan 0.000 0.488 48 R N 1.352 121.894 120.500 0.069 0.000 2.096 48 R HA 0.008 4.348 4.340 -0.000 0.000 0.235 48 R C 2.219 178.533 176.300 0.024 0.000 1.127 48 R CA 1.101 57.240 56.100 0.064 0.000 0.968 48 R CB -0.075 30.256 30.300 0.051 0.000 0.861 48 R HN 0.288 nan 8.270 nan 0.000 0.440 49 R N 0.016 120.508 120.500 -0.013 0.000 2.092 49 R HA -0.091 4.249 4.340 -0.000 0.000 0.231 49 R C 2.313 178.557 176.300 -0.094 0.000 1.119 49 R CA 1.458 57.534 56.100 -0.040 0.000 0.970 49 R CB -0.086 30.189 30.300 -0.041 0.000 0.864 49 R HN 0.139 nan 8.270 nan 0.000 0.440 50 K N -0.493 119.793 120.400 -0.190 0.000 2.186 50 K HA -0.057 4.263 4.320 -0.000 0.000 0.202 50 K C 0.800 177.130 176.600 -0.450 0.000 1.052 50 K CA 1.067 57.114 56.287 -0.400 0.000 0.965 50 K CB 0.324 32.419 32.500 -0.675 0.000 0.746 50 K HN 0.198 nan 8.250 nan 0.000 0.457 51 Y N -1.672 118.640 120.300 0.020 0.000 2.426 51 Y HA 0.263 4.813 4.550 -0.000 0.000 0.249 51 Y C 1.158 177.068 175.900 0.017 0.000 1.103 51 Y CA -0.077 58.034 58.100 0.019 0.000 1.256 51 Y CB 1.679 40.152 38.460 0.022 0.000 1.208 51 Y HN 0.245 nan 8.280 nan 0.000 0.519 52 G N 0.891 109.769 108.800 0.131 0.000 2.176 52 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.253 52 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.253 52 G C 0.186 175.143 174.900 0.094 0.000 0.979 52 G CA 0.548 45.700 45.100 0.088 0.000 0.641 52 G HN 0.427 nan 8.290 nan 0.000 0.530 53 T N -1.382 113.254 114.554 0.136 0.000 2.957 53 T HA 0.573 4.923 4.350 -0.000 0.000 0.336 53 T C 0.945 175.737 174.700 0.152 0.000 1.462 53 T CA 0.946 63.119 62.100 0.121 0.000 1.073 53 T CB 1.042 69.968 68.868 0.097 0.000 1.319 53 T HN 1.089 nan 8.240 nan 0.000 0.485 54 S N 1.717 117.495 115.700 0.130 0.000 2.605 54 S HA 0.104 4.574 4.470 -0.000 0.000 0.217 54 S C 1.167 175.789 174.600 0.035 0.000 0.958 54 S CA 0.254 58.512 58.200 0.097 0.000 0.919 54 S CB -0.436 62.806 63.200 0.069 0.000 0.780 54 S HN 0.792 nan 8.310 nan 0.000 0.507 55 H N 0.517 119.560 119.070 -0.045 0.000 2.547 55 H HA 0.387 4.943 4.556 -0.000 0.000 0.272 55 H C 0.519 175.762 175.328 -0.142 0.000 0.989 55 H CA 0.537 56.520 56.048 -0.107 0.000 1.214 55 H CB 0.235 29.962 29.762 -0.058 0.000 1.389 55 H HN 0.256 nan 8.280 nan 0.000 0.577 59 E N 0.143 120.463 120.200 0.201 0.000 2.268 59 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 59 E C 0.992 177.459 176.600 -0.222 0.000 0.995 59 E CA 1.682 57.844 56.400 -0.397 0.000 0.836 59 E CB 0.062 29.438 29.700 -0.540 0.000 0.763 59 E HN 0.718 nan 8.360 nan 0.000 0.491 60 E N 0.808 120.963 120.200 -0.075 0.000 2.209 60 E HA -0.185 4.165 4.350 -0.000 0.000 0.196 60 E C 1.658 178.231 176.600 -0.045 0.000 0.993 60 E CA 1.044 57.407 56.400 -0.062 0.000 0.819 60 E CB -0.016 29.660 29.700 -0.039 0.000 0.745 60 E HN 0.350 nan 8.360 nan 0.000 0.477 61 E N 0.033 120.226 120.200 -0.012 0.000 2.204 61 E HA -0.149 4.201 4.350 -0.000 0.000 0.195 61 E C 1.690 178.272 176.600 -0.028 0.000 0.990 61 E CA 0.668 57.069 56.400 0.002 0.000 0.821 61 E CB -0.021 29.708 29.700 0.049 0.000 0.750 61 E HN 0.344 nan 8.360 nan 0.000 0.477 62 L N 0.286 121.464 121.223 -0.076 0.000 2.341 62 L HA -0.044 4.296 4.340 -0.000 0.000 0.214 62 L C 2.383 179.206 176.870 -0.078 0.000 1.115 62 L CA 0.346 55.131 54.840 -0.091 0.000 0.820 62 L CB -0.197 41.759 42.059 -0.172 0.000 0.944 62 L HN 0.104 nan 8.230 nan 0.000 0.452 63 E N 1.414 121.567 120.200 -0.078 0.000 2.114 63 E HA -0.313 4.037 4.350 -0.000 0.000 0.199 63 E C 1.956 178.541 176.600 -0.025 0.000 1.008 63 E CA 2.062 58.429 56.400 -0.056 0.000 0.810 63 E CB 0.067 29.737 29.700 -0.050 0.000 0.739 63 E HN 0.669 nan 8.360 nan 0.000 0.456 64 E N 0.088 120.283 120.200 -0.008 0.000 2.268 64 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 64 E C 2.074 178.700 176.600 0.044 0.000 0.995 64 E CA 0.939 57.356 56.400 0.028 0.000 0.836 64 E CB -0.198 29.537 29.700 0.059 0.000 0.763 64 E HN 0.367 nan 8.360 nan 0.000 0.491 65 L N 0.501 121.729 121.223 0.008 0.000 2.249 65 L HA 0.019 4.359 4.340 -0.000 0.000 0.207 65 L C 2.468 179.343 176.870 0.008 0.000 1.090 65 L CA 0.320 55.165 54.840 0.008 0.000 0.802 65 L CB -0.245 41.792 42.059 -0.036 0.000 0.947 65 L HN 0.170 nan 8.230 nan 0.000 0.453 66 L N -0.048 121.168 121.223 -0.012 0.000 2.261 66 L HA -0.208 4.131 4.340 -0.000 0.000 0.216 66 L C 2.285 179.154 176.870 -0.002 0.000 1.114 66 L CA 1.211 56.042 54.840 -0.015 0.000 0.777 66 L CB -0.545 41.493 42.059 -0.034 0.000 0.910 66 L HN 0.351 nan 8.230 nan 0.000 0.440 67 E N 0.213 120.417 120.200 0.006 0.000 2.152 67 E HA -0.184 4.165 4.350 -0.000 0.000 0.192 67 E C 1.656 178.267 176.600 0.018 0.000 0.983 67 E CA 0.763 57.169 56.400 0.010 0.000 0.818 67 E CB -0.028 29.679 29.700 0.011 0.000 0.758 67 E HN 0.531 nan 8.360 nan 0.000 0.467 68 E N 0.968 121.187 120.200 0.032 0.000 2.511 68 E HA -0.018 4.332 4.350 -0.000 0.000 0.196 68 E C -0.429 176.189 176.600 0.030 0.000 1.066 68 E CA -0.015 56.409 56.400 0.040 0.000 0.871 68 E CB -0.062 29.680 29.700 0.070 0.000 0.863 68 E HN 0.049 nan 8.360 nan 0.000 0.520 69 K N 1.192 121.604 120.400 0.020 0.000 3.689 69 K HA -0.156 4.164 4.320 -0.000 0.000 0.276 69 K C -2.532 174.080 176.600 0.019 0.000 0.932 69 K CA 0.065 56.361 56.287 0.015 0.000 0.758 69 K CB -0.902 31.605 32.500 0.012 0.000 1.500 69 K HN 0.258 nan 8.250 nan 0.000 0.448 70 P HA 0.064 nan 4.420 nan 0.000 0.279 70 P C -0.228 177.083 177.300 0.018 0.000 1.252 70 P CA -0.197 62.918 63.100 0.025 0.000 0.811 70 P CB 0.865 32.583 31.700 0.031 0.000 1.035 71 E N -0.530 119.679 120.200 0.016 0.000 2.447 71 E HA 0.107 4.457 4.350 -0.000 0.000 0.195 71 E C 0.367 176.975 176.600 0.013 0.000 1.028 71 E CA 0.280 56.686 56.400 0.011 0.000 0.876 71 E CB 0.328 30.032 29.700 0.007 0.000 0.885 71 E HN 0.336 nan 8.360 nan 0.000 0.500 72 S N 0.275 115.987 115.700 0.019 0.000 2.548 72 S HA 0.394 4.864 4.470 -0.000 0.000 0.278 72 S C -1.651 172.973 174.600 0.041 0.000 1.150 72 S CA -0.727 57.489 58.200 0.026 0.000 0.907 72 S CB 0.736 63.948 63.200 0.019 0.000 1.108 72 S HN 0.086 nan 8.310 nan 0.000 0.459 73 I N 4.997 125.593 120.570 0.043 0.000 2.389 73 I HA 0.496 4.666 4.170 -0.000 0.000 0.288 73 I C -0.651 175.501 176.117 0.059 0.000 0.999 73 I CA -0.686 60.644 61.300 0.050 0.000 1.129 73 I CB 1.601 39.622 38.000 0.035 0.000 1.288 73 I HN 0.567 nan 8.210 nan 0.000 0.444 74 I N 7.136 127.750 120.570 0.073 0.000 2.377 74 I HA 0.445 4.615 4.170 -0.000 0.000 0.293 74 I C -0.376 175.753 176.117 0.021 0.000 0.987 74 I CA -0.574 60.761 61.300 0.059 0.000 1.185 74 I CB 1.826 39.886 38.000 0.100 0.000 1.341 74 I HN 0.367 nan 8.210 nan 0.000 0.455 75 I N 4.965 125.539 120.570 0.005 0.000 2.382 75 I HA 0.324 4.494 4.170 -0.000 0.000 0.286 75 I C 0.568 176.657 176.117 -0.047 0.000 1.002 75 I CA -0.449 60.840 61.300 -0.017 0.000 1.135 75 I CB 1.778 39.781 38.000 0.006 0.000 1.288 75 I HN 0.643 nan 8.210 nan 0.000 0.448 76 G N 3.269 112.025 108.800 -0.073 0.000 2.448 76 G HA2 0.205 4.165 3.960 -0.000 0.000 0.309 76 G HA3 0.205 4.165 3.960 -0.000 0.000 0.309 76 G C 0.892 175.767 174.900 -0.041 0.000 1.027 76 G CA -0.403 44.646 45.100 -0.086 0.000 1.104 76 G HN 0.772 nan 8.290 nan 0.000 0.428 77 S N 1.682 117.358 115.700 -0.039 0.000 2.660 77 S HA 0.397 4.867 4.470 -0.000 0.000 0.228 77 S C 1.325 175.962 174.600 0.062 0.000 0.966 77 S CA 0.250 58.432 58.200 -0.029 0.000 0.940 77 S CB -0.512 62.658 63.200 -0.050 0.000 0.773 77 S HN 2.053 nan 8.310 nan 0.000 0.535 78 G N -0.063 108.767 108.800 0.051 0.000 2.592 78 G HA2 -0.081 3.878 3.960 -0.000 0.000 0.684 78 G HA3 -0.081 3.878 3.960 -0.000 0.000 0.684 78 G C -0.811 174.058 174.900 -0.051 0.000 1.291 78 G CA -0.641 44.465 45.100 0.009 0.000 0.891 78 G HN 0.719 nan 8.290 nan 0.000 0.544 79 V N 2.579 122.420 119.914 -0.121 0.000 2.370 79 V HA 0.500 4.620 4.120 -0.000 0.000 0.257 79 V C 1.068 177.058 176.094 -0.173 0.000 1.064 79 V CA 1.016 63.212 62.300 -0.174 0.000 0.975 79 V CB -0.027 31.707 31.823 -0.149 0.000 1.067 79 V HN 1.215 nan 8.190 nan 0.000 0.485 80 H N 2.300 121.424 119.070 0.089 0.000 3.431 80 H HA -0.144 4.412 4.556 -0.000 0.000 0.182 80 H C 1.539 176.906 175.328 0.065 0.000 0.982 80 H CA 0.653 56.747 56.048 0.077 0.000 1.193 80 H CB -1.530 28.291 29.762 0.098 0.000 1.035 80 H HN 1.112 nan 8.280 nan 0.000 0.363 81 G N 0.648 109.534 108.800 0.143 0.000 2.416 81 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.301 81 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.301 81 G C 1.390 176.342 174.900 0.086 0.000 0.985 81 G CA 1.642 46.791 45.100 0.083 0.000 0.934 81 G HN 1.059 nan 8.290 nan 0.000 0.513 82 A N -0.650 122.259 122.820 0.148 0.000 1.902 82 A HA 0.211 4.530 4.320 -0.000 0.000 0.217 82 A C 1.673 179.285 177.584 0.046 0.000 1.181 82 A CA 1.276 53.406 52.037 0.155 0.000 0.623 82 A CB -0.060 19.128 19.000 0.312 0.000 0.818 82 A HN 1.380 nan 8.150 nan 0.000 0.443 83 L N 0.443 121.598 121.223 -0.114 0.000 2.540 83 L HA 0.373 4.713 4.340 -0.000 0.000 0.276 83 L C 0.347 177.098 176.870 -0.198 0.000 1.212 83 L CA 0.304 54.932 54.840 -0.353 0.000 0.893 83 L CB 0.266 42.016 42.059 -0.515 0.000 1.138 83 L HN 0.501 nan 8.230 nan 0.000 0.491 84 E N 3.029 123.109 120.200 -0.200 0.000 2.221 84 E HA 0.565 4.915 4.350 -0.000 0.000 0.268 84 E C -0.578 175.862 176.600 -0.267 0.000 0.933 84 E CA -0.610 55.676 56.400 -0.189 0.000 0.809 84 E CB 1.539 31.149 29.700 -0.149 0.000 1.190 84 E HN 0.680 nan 8.360 nan 0.000 0.406 85 T N 0.584 114.940 114.554 -0.329 0.000 2.837 85 T HA 0.549 4.898 4.350 -0.000 0.000 0.285 85 T C 0.771 175.159 174.700 -0.521 0.000 0.984 85 T CA 0.220 61.992 62.100 -0.548 0.000 1.049 85 T CB 1.435 69.867 68.868 -0.726 0.000 0.947 85 T HN 0.694 nan 8.240 nan 0.000 0.472 86 G N 2.947 111.445 108.800 -0.503 0.000 4.125 86 G HA2 0.531 4.491 3.960 -0.000 0.000 0.301 86 G HA3 0.531 4.491 3.960 -0.000 0.000 0.301 86 G C -0.364 174.545 174.900 0.016 0.000 1.273 86 G CA -0.572 44.386 45.100 -0.237 0.000 1.095 86 G HN 0.625 nan 8.290 nan 0.000 0.582 87 F N -3.526 116.421 119.950 -0.006 0.000 2.944 87 F HA 0.779 5.306 4.527 -0.000 0.000 0.324 87 F C -0.818 174.982 175.800 -0.001 0.000 1.151 87 F CA -1.898 56.108 58.000 0.011 0.000 0.883 87 F CB 0.552 39.569 39.000 0.028 0.000 1.341 87 F HN 0.188 nan 8.300 nan 0.000 0.456 88 R N 0.950 121.673 120.500 0.371 0.000 2.437 88 R HA 0.908 5.248 4.340 -0.000 0.000 0.310 88 R C -0.978 175.496 176.300 0.290 0.000 0.955 88 R CA -0.223 56.018 56.100 0.236 0.000 0.851 88 R CB 0.890 31.259 30.300 0.115 0.000 1.161 88 R HN 1.490 nan 8.270 nan 0.000 0.446 89 S N -0.641 115.221 115.700 0.270 0.000 2.656 89 S HA 0.544 5.014 4.470 -0.000 0.000 0.273 89 S C 0.867 175.537 174.600 0.116 0.000 1.168 89 S CA 0.568 58.872 58.200 0.174 0.000 0.817 89 S CB 1.126 64.436 63.200 0.183 0.000 1.146 89 S HN 0.967 nan 8.310 nan 0.000 0.475 90 D N 0.388 120.830 120.400 0.071 0.000 2.312 90 D HA 0.464 5.104 4.640 -0.000 0.000 0.211 90 D C 0.908 177.244 176.300 0.060 0.000 0.964 90 D CA 0.875 54.906 54.000 0.051 0.000 0.877 90 D CB -0.527 40.291 40.800 0.031 0.000 0.924 90 D HN 1.015 nan 8.370 nan 0.000 0.515 91 A N 0.252 123.125 122.820 0.088 0.000 2.565 91 A HA 0.441 4.761 4.320 -0.000 0.000 0.237 91 A C 0.782 178.409 177.584 0.071 0.000 1.053 91 A CA 0.441 52.532 52.037 0.091 0.000 0.755 91 A CB -0.028 19.061 19.000 0.149 0.000 0.980 91 A HN 0.264 nan 8.150 nan 0.000 0.506 92 T N 3.134 117.717 114.554 0.049 0.000 2.727 92 T HA 0.416 4.766 4.350 -0.000 0.000 0.298 92 T C -0.049 174.661 174.700 0.015 0.000 0.942 92 T CA -0.209 61.908 62.100 0.029 0.000 0.997 92 T CB 0.306 69.190 68.868 0.026 0.000 0.917 92 T HN 0.408 nan 8.240 nan 0.000 0.487 93 V N 6.334 126.247 119.914 -0.002 0.000 2.407 93 V HA 0.576 4.696 4.120 -0.000 0.000 0.278 93 V C -0.001 176.076 176.094 -0.027 0.000 1.037 93 V CA -0.543 61.742 62.300 -0.025 0.000 0.900 93 V CB 0.811 32.600 31.823 -0.056 0.000 0.983 93 V HN 0.725 nan 8.190 nan 0.000 0.459 94 L N 5.370 126.574 121.223 -0.032 0.000 2.540 94 L HA 0.517 4.856 4.340 -0.000 0.000 0.256 94 L C -2.789 174.058 176.870 -0.039 0.000 1.001 94 L CA -2.025 52.796 54.840 -0.030 0.000 0.843 94 L CB 3.092 45.136 42.059 -0.026 0.000 1.436 94 L HN 0.358 nan 8.230 nan 0.000 0.410 95 P HA 0.044 nan 4.420 nan 0.000 0.266 95 P C 0.406 177.668 177.300 -0.064 0.000 1.195 95 P CA 0.112 63.193 63.100 -0.032 0.000 0.768 95 P CB 0.632 32.322 31.700 -0.016 0.000 0.838 96 T N 1.154 115.658 114.554 -0.084 0.000 2.624 96 T HA -0.234 4.116 4.350 -0.000 0.000 0.268 96 T C 1.513 176.117 174.700 -0.160 0.000 1.041 96 T CA 1.745 63.762 62.100 -0.138 0.000 1.159 96 T CB -1.068 67.707 68.868 -0.156 0.000 0.863 96 T HN 0.482 nan 8.240 nan 0.000 0.434 97 c N 1.167 119.695 118.600 -0.119 0.000 2.422 97 c HA 0.009 4.579 4.570 -0.000 0.000 0.286 97 c C 2.640 176.682 174.090 -0.079 0.000 1.412 97 c CA 0.290 56.559 56.329 -0.100 0.000 1.786 97 c CB -1.135 41.336 42.510 -0.065 0.000 1.835 97 c HN 0.614 nan 8.230 nan 0.000 0.533 98 E N 0.473 120.632 120.200 -0.068 0.000 2.276 98 E HA 0.036 4.386 4.350 -0.000 0.000 0.193 98 E C 2.325 178.893 176.600 -0.053 0.000 0.983 98 E CA 0.728 57.103 56.400 -0.043 0.000 0.861 98 E CB -0.086 29.598 29.700 -0.027 0.000 0.817 98 E HN 0.626 nan 8.360 nan 0.000 0.485 99 A N 1.698 124.463 122.820 -0.092 0.000 1.898 99 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 99 A C 2.265 179.768 177.584 -0.136 0.000 1.181 99 A CA 1.132 53.108 52.037 -0.101 0.000 0.620 99 A CB -0.751 18.168 19.000 -0.136 0.000 0.819 99 A HN 0.376 nan 8.150 nan 0.000 0.442 100 I N -2.765 117.638 120.570 -0.278 0.000 2.394 100 I HA -0.166 4.004 4.170 -0.000 0.000 0.251 100 I C 1.979 178.101 176.117 0.008 0.000 1.136 100 I CA 1.800 62.863 61.300 -0.394 0.000 1.425 100 I CB -0.325 37.294 38.000 -0.635 0.000 1.079 100 I HN 0.089 nan 8.210 nan 0.000 0.425 101 K N 1.006 121.411 120.400 0.009 0.000 2.025 101 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 101 K C 2.353 179.006 176.600 0.088 0.000 1.049 101 K CA 1.469 57.795 56.287 0.066 0.000 0.933 101 K CB -0.225 32.294 32.500 0.031 0.000 0.714 101 K HN 0.158 nan 8.250 nan 0.000 0.438 102 R N 0.653 121.192 120.500 0.065 0.000 2.096 102 R HA -0.173 4.167 4.340 -0.000 0.000 0.235 102 R C 2.063 178.424 176.300 0.102 0.000 1.127 102 R CA 1.395 57.533 56.100 0.063 0.000 0.968 102 R CB -0.753 29.572 30.300 0.042 0.000 0.861 102 R HN 0.304 nan 8.270 nan 0.000 0.440 103 Y N 0.779 121.110 120.300 0.051 0.000 2.145 103 Y HA -0.168 4.381 4.550 -0.001 0.000 0.286 103 Y C 1.629 177.635 175.900 0.177 0.000 1.145 103 Y CA 2.058 60.235 58.100 0.129 0.000 1.148 103 Y CB -0.328 38.263 38.460 0.219 0.000 0.981 103 Y HN 0.149 nan 8.280 nan 0.000 0.507 104 N N 0.768 119.675 118.700 0.345 0.000 2.149 104 N HA -0.183 4.557 4.740 -0.000 0.000 0.188 104 N C 1.697 177.236 175.510 0.049 0.000 1.019 104 N CA 1.665 54.854 53.050 0.233 0.000 0.857 104 N CB -0.361 38.291 38.487 0.275 0.000 0.997 104 N HN 0.589 nan 8.380 nan 0.000 0.426 105 E N 0.863 121.086 120.200 0.040 0.000 2.023 105 E HA -0.179 4.171 4.350 -0.000 0.000 0.196 105 E C 1.749 178.326 176.600 -0.038 0.000 1.003 105 E CA 1.237 57.641 56.400 0.006 0.000 0.809 105 E CB -0.046 29.662 29.700 0.014 0.000 0.755 105 E HN 0.447 nan 8.360 nan 0.000 0.449 106 E N 0.049 120.205 120.200 -0.074 0.000 2.077 106 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 106 E C 2.134 178.647 176.600 -0.144 0.000 0.989 106 E CA 0.837 57.177 56.400 -0.099 0.000 0.800 106 E CB -0.023 29.617 29.700 -0.101 0.000 0.746 106 E HN -0.047 nan 8.360 nan 0.000 0.452 107 R N 0.836 121.177 120.500 -0.265 0.000 2.081 107 R HA -0.053 4.287 4.340 -0.000 0.000 0.235 107 R C 2.140 178.381 176.300 -0.098 0.000 1.131 107 R CA 1.712 57.669 56.100 -0.239 0.000 0.960 107 R CB -0.601 29.461 30.300 -0.395 0.000 0.856 107 R HN -0.046 nan 8.270 nan 0.000 0.436 108 S N -0.131 115.529 115.700 -0.068 0.000 2.399 108 S HA -0.064 4.406 4.470 -0.000 0.000 0.231 108 S C 1.684 176.264 174.600 -0.033 0.000 1.022 108 S CA 1.124 59.304 58.200 -0.033 0.000 0.983 108 S CB -0.244 62.950 63.200 -0.009 0.000 0.803 108 S HN 0.562 nan 8.310 nan 0.000 0.480 109 A N 0.065 122.863 122.820 -0.037 0.000 2.238 109 A HA 0.468 4.788 4.320 -0.000 0.000 0.208 109 A C 1.652 179.220 177.584 -0.028 0.000 1.177 109 A CA 0.920 52.940 52.037 -0.028 0.000 0.804 109 A CB -0.688 18.297 19.000 -0.025 0.000 0.823 109 A HN 0.860 nan 8.150 nan 0.000 0.482 110 G N -1.188 107.591 108.800 -0.035 0.000 2.175 110 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.244 110 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.244 110 G C 0.208 175.095 174.900 -0.021 0.000 0.982 110 G CA -0.002 45.084 45.100 -0.025 0.000 0.641 110 G HN 0.415 nan 8.290 nan 0.000 0.527 111 R N 0.373 120.852 120.500 -0.035 0.000 2.543 111 R HA 0.320 4.660 4.340 -0.000 0.000 0.277 111 R C 0.830 177.117 176.300 -0.022 0.000 1.074 111 R CA -0.513 55.570 56.100 -0.028 0.000 1.076 111 R CB 0.177 30.454 30.300 -0.038 0.000 0.993 111 R HN 0.382 nan 8.270 nan 0.000 0.459 112 R N 1.580 122.081 120.500 0.001 0.000 2.459 112 R HA 0.156 4.496 4.340 -0.000 0.000 0.301 112 R C -0.371 175.941 176.300 0.021 0.000 1.286 112 R CA -0.057 56.056 56.100 0.022 0.000 1.046 112 R CB 0.175 30.491 30.300 0.027 0.000 1.071 112 R HN 0.200 nan 8.270 nan 0.000 0.512 113 V N 1.649 121.574 119.914 0.019 0.000 2.667 113 V HA 0.773 4.893 4.120 -0.000 0.000 0.308 113 V C 0.099 176.294 176.094 0.168 0.000 1.048 113 V CA -0.915 61.411 62.300 0.042 0.000 0.928 113 V CB 1.810 33.570 31.823 -0.105 0.000 1.004 113 V HN 0.767 nan 8.190 nan 0.000 0.444 114 A N 2.556 125.477 122.820 0.168 0.000 2.515 114 A HA 1.060 5.379 4.320 -0.000 0.000 0.296 114 A C -0.580 177.069 177.584 0.109 0.000 1.094 114 A CA -0.200 51.911 52.037 0.124 0.000 0.718 114 A CB 2.064 21.078 19.000 0.023 0.000 1.307 114 A HN 1.756 nan 8.150 nan 0.000 0.408 115 A N 0.364 123.174 122.820 -0.016 0.000 2.606 115 A HA 0.784 5.104 4.320 -0.000 0.000 0.293 115 A C -1.466 176.038 177.584 -0.134 0.000 1.082 115 A CA -0.358 51.651 52.037 -0.046 0.000 0.685 115 A CB 0.957 19.936 19.000 -0.035 0.000 1.284 115 A HN 0.849 nan 8.150 nan 0.000 0.408 116 I N 2.252 122.763 120.570 -0.098 0.000 2.439 116 I HA 0.356 4.526 4.170 -0.000 0.000 0.285 116 I C -1.090 174.972 176.117 -0.092 0.000 1.021 116 I CA -0.457 60.782 61.300 -0.102 0.000 1.091 116 I CB 1.524 39.489 38.000 -0.059 0.000 1.242 116 I HN 0.390 nan 8.210 nan 0.000 0.439 117 I N 5.197 125.704 120.570 -0.105 0.000 2.404 117 I HA 0.281 4.451 4.170 -0.000 0.000 0.293 117 I C -0.340 175.758 176.117 -0.031 0.000 0.992 117 I CA -0.574 60.665 61.300 -0.102 0.000 1.149 117 I CB 1.413 39.321 38.000 -0.154 0.000 1.315 117 I HN 0.534 nan 8.210 nan 0.000 0.446 118 H N 5.657 124.640 119.070 -0.144 0.000 2.541 118 H HA 0.367 4.923 4.556 -0.001 0.000 0.316 118 H C 0.569 175.796 175.328 -0.169 0.000 1.043 118 H CA -0.561 55.401 56.048 -0.144 0.000 1.232 118 H CB 1.515 31.187 29.762 -0.151 0.000 1.406 118 H HN 0.360 nan 8.280 nan 0.000 0.469 119 V N 1.716 121.368 119.914 -0.436 0.000 3.306 119 V HA 0.118 4.238 4.120 -0.000 0.000 0.264 119 V C 0.858 176.493 176.094 -0.764 0.000 1.149 119 V CA 1.065 63.082 62.300 -0.471 0.000 1.143 119 V CB -0.944 30.687 31.823 -0.320 0.000 0.767 119 V HN 0.776 nan 8.190 nan 0.000 0.476 120 T N -1.142 112.793 114.554 -1.032 0.000 2.768 120 T HA 0.538 4.888 4.350 -0.000 0.000 0.268 120 T C 0.537 175.008 174.700 -0.381 0.000 0.969 120 T CA 0.021 61.556 62.100 -0.942 0.000 1.008 120 T CB 1.121 69.635 68.868 -0.591 0.000 1.371 120 T HN 0.715 nan 8.240 nan 0.000 0.587 121 C N 0.000 119.436 119.300 0.226 0.000 2.653 121 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 121 C CA 0.000 59.258 59.018 0.400 0.000 1.963 121 C CB 0.000 28.046 27.740 0.509 0.000 2.134 121 C HN 0.000 nan 8.230 nan 0.000 0.568